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ANALYTICONDISCOVERY-ZINC04277916

 MMsINC code: MMs00035456
Type: Neutral
Formula: C19H35N5O5S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(CC1CCCCC1)C(=O)N)C
InChI:   InChI=1/C19H35N5O5S/c1-13(2)21-19(27)24-10-9-23(30(3,28)29)12-16(24)18(26)22-15(17(20)25)11-14-7-5-4-6-8-14/h13-16H,4-12H2,1-3H3,(H2,20,25)(H,21,27)(H,22,26)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=75.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.585 g/mol  logS: -3.63981  SlogP: -0.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116664  Sterimol/B1: 2.2022  Sterimol/B2: 6.49636  Sterimol/B3: 6.60804
  Sterimol/B4: 6.6609  Sterimol/L: 17.5418 
 
 Surface and Volume Properties
  Accessible surface: 687.172  Positive charged surface: 494.419  Negative charged surface: 192.753  Volume: 413.875
  Hydrophobic surface: 467.13  Hydrophilic surface: 220.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.